[
  {
    "molid": "mol17985",
    "smiles": "O=C1CCCc2nc3c(ccn4ccnc34)cc21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CCCc2[nH+]c3c(ccn4ccnc34)cc21",
        "std_free_energy": -1.4943381547927856,
        "relative_population": 0.27062578010585264
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CCCc2nc3c(ccn4cc[nH+]c34)cc21",
        "std_free_energy": -2.485788106918335,
        "relative_population": 0.7293742198941474
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C1CCCc2[nH+]c3c(ccn4cc[nH+]c34)cc21",
        "std_free_energy": 9.216033935546875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]